Related papers: Non-linear thermoelectrics of molecular junctions …
We consider the interaction between electrons and molecular vibrations in the context of electronic transport in nanoscale devices. We present a method based on non-equilibrium Green's functions to calculate both equilibrium and…
We address the connection between negative electronic friction and non-Markovian effects in the nonadiabatic vibrational dynamics of molecules interacting with metal surfaces under nonequilibrium conditions. We show that a generic…
We present a detailed treatment of the nonequilibrium Green's function method for thermal transport due to atomic vibrations in nanostructures. Some of the key equations, such as self-energy and conductance with nonlinear effect, are…
We study the nonequilibrium spectral function of the single-impurity Anderson model connecting with multi-terminal leads. The full dependence on frequency and bias voltage of the nonequilibrium self-energy and spectral function is obtained…
The dynamical interplay between electron-electron interactions and electron-phonon coupling is investigated within the Anderson-Holstein model, a minimal model for open quantum systems that embody these effects. The influence of phonons on…
Coherent charge and heat transport through periodically driven nanodevices provide a platform for studying thermoelectric effects on the nanoscale. Here we study a junction comprising a quantum dot connected to two fermionic terminals by…
Thermoelectric devices at the nanoscale offer promising routes for on-chip refrigeration and waste-heat recovery, yet most semiconductor-based implementations suffer from limited tunability and narrow operational ranges. We introduce a…
Thermoelectric effects result from the coupling of charge and heat transport, and can be used for thermometry, cooling and harvesting of thermal energy. The microscopic origin of thermoelectric effects is a broken electron-hole symmetry,…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
We explore the thermoelectric properties of gold atomic chains bridging gold electrodes by means of \textit{ab initio} and semi-empirical calculations, and heuristic reasoning. We predict the thermoelectric voltage induced by a temperature…
Hot-atoms reactions mechanisms bring about reaction rates which are several orders of magnitude higher than those expected in the case of ad-atoms which have thermalized with the surface. This paper addresses the issue of a possible…
A microscopic model for thermal excitation of vibrational ground state of a molecule interacting with a condensed medium is developed. The master equation for evolution of occupancies of the vibrational levels is derived. The rate constant…
We investigate the steady-state electronic transport through a suspended dimer molecule coupled to leads. When strongly coupled to a vibrational mode, the electron transport is enhanced at the phonon resonant frequency and higher-order…
Electrically connected and plasmonically enhanced molecular junctions combine the optical functionalities of high field confinement and enhancement (cavity function), and of high radiative efficiency (antenna function) with the electrical…
We investigate the sensing performance of a single-qubit quantum thermometer within a non-Markovian dynamical framework. By employing an exactly numerical hierarchical equations of the motion method, we go beyond traditional paradigms of…
We investigate chemical bond formation and conductance in a molecular C60-junction under finite bias voltage using first-principles calculations based on density functional theory and nonequilibrium Green's functions (DFT-NEGF). At the…
This article explores the excitation of different vibrational states in a spatially extended dynamical system through theory and experiment. As a prototypical example, we consider a one-dimensional packing of spherical particles (a…
A theoretical and experimental investigation is presented on the intermodal coupling between the flexural vibration modes of a single clamped-clamped beam. Nonlinear coupling allows an arbitrary flexural mode to be used as a self-detector…
Sympathetic cooling of molecular ions through the Coulomb interaction with laser-cooled atomic ions is an efficient tool to prepare translationally cold molecules without, ideally, affecting the internal state of the molecular ions.…
The non-linear sigma model is a well-established theoretical tool for studies of transport and thermodynamics in disordered electronic systems. The conventional sigma model approach for interacting systems does not account for particle-hole…